PQR620 - ≥97% , CAS No.1927857-56-4

CAS: 1927857-56-4 Cat. No.: P414179 Fórmula: C₂₁H₂₅F₂N₇O₂ Peso molecular: 445.47 PubChem CID: 122412735

GRADE & PURITY ≥97%

Synonyms

2-​Pyridinamine,5-​[4,​6-​bis(3-​oxa-​8-​azabicyclo[3.2.1]​oct-​8-​yl)​-​1,​3,​5-​triazin-​2-​yl]​-​4-​(difluoromethyl)​-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Information

PQR620 is a novel, selective, orally bioavailable and brain penetrant dualTORC1/2inhibitor. PQR620 has anti-tumor activity across 56 lymphoma models with a median IC50 of 250 nM after 72 h of exposure.

Targets

TORC1 (Cell-based assay); TORC2 (Cell-free assay) 250 nM; 250 nM

In vitro

PQR620 is a novel brain penetrant dual TORC1/2 inhibitor with anti-tumor activity across 56 lymphoma cell lines with a median IC50 value of 250 nM after 72 h of exposure.

In vivo

PQR620 has in vivo anti-lymphoma activity and in vivo synergism with the BCL2 inhibitor venetoclax. The combination of PQR620 and venetoclax have stronger in vivo anti-tumor activity than the single agents in a xenograft model of GCB-DLBCL.

Cell Research(from reference)

Cell lines：56 lymphoma cell lines, ABC-DLBCL cell lines (TMD8, Ri-1), GCB-DLBCL cell lines (OCI-LY-1,SU-DHL-6, DoHH2) 

Concentrations：2 μM 

Incubation Time：24 h, 72 h 

Specifications

Sinónimos

2-​Pyridinamine,5-​[4,​6-​bis(3-​oxa-​8-​azabicyclo[3.2.1]​oct-​8-​yl)​-​1,​3,​5-​triazin-​2-​yl]​-​4-​(difluoromethyl)​-

Especificações e pureza

≥97%

Mecanismos bioquímicos e fisiológicos

PQR620 is a novel, selective, orally bioavailable and brain penetrant dual TORC1/2 inhibitor. PQR620 has anti-tumor activity across 56 lymphoma models with a median IC50 of 250 nM after 72 h of exposure.

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Tipo de ação

INHIBITOR

Pureza

≥97%

Propriedades do produto

• ALogP: 2.434
• Contagem HBD: 1
• Ligação rotativa: 4

Nomes e identificadores

• Pubchem Sid: 488202697
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202697
• Sorrisos canónicos: C1CC2COCC1N2C3=NC(=NC(=N3)C4=CN=C(C=C4C(F)F)N)N5C6CCC5COC6
• IUPAC Name: 5-[4,6-bis[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine
• InChIKey: UGDKPWVVBKHRDK-KPWCQOOUSA-N
• INCHI: 1S/C21H25F2N7O2/c22-18(23)15-5-17(24)25-6-16(15)19-26-20(29-11-1-2-12(29)8-31-7-11)28-21(27-19)30-13-3-4-14(30)10-32-9-13/h5-6,11-14,18H,1-4,7-10H2,(H2,24,25)/t11-,12+,13-,14+
• PubChem CID: 122412735
• Peso molecular: 445.47

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyridines and derivatives
      • Subclass Halopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyridines and derivatives
• Subclass: Halopyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Polyhalopyridines
• Alternative Parents: Dialkylarylamines Oxepanes Halo-S-triazines Aminotriazines 2-halopyridines Morpholines Imidolactams Pyrrolidines Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Dialkyl ethers Carboximidamides Azacyclic compounds Amidines Primary amines Organopnictogen compounds Organofluorides Imines Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Polyhalopyridine - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Halo-s-triazine - 2-halopyridine - Oxepane - Aminotriazine - Amino-1,3,5-triazine - 1,3,5-triazine - Imidolactam - Triazine - Oxazinane - Morpholine - Heteroaromatic compound - Pyrrolidine - Tertiary amine - Oxacycle - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Ether - Dialkyl ether - Amidine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Imine - Amine - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as polyhalopyridines. These are organic compounds containing a pyridine ring substituted at two or more positions by a halogen atom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propriedades químicas e físicas

• Solubilidade: Solubility (25°C) In vitro DMSO: 20 mg/mL (44.89 mM); Ethanol: 2 mg/mL (4.48 mM); Water: ˂1 mg/mL
• DMSO (mg/mL) Solubilidade máxima: 20
• DMSO (mM) Solubilidade máxima: 44.8964015534155
• Água (mg/mL) Solubilidade máxima: ˂1
• Peso molecular: 445.500 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 4
• Exact Mass: 445.204 Da
• Monoisotopic Mass: 445.204 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 616.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1927857-56-4, the molecular formula is C21H25F2N7O2, and the molecular weight is 445.47 g/mol. InChIKey UGDKPWVVBKHRDK-KPWCQOOUSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.